3-(benzylsulfanyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]propan-1-one

• ChemBase编号: 676876
• 分子式: C19H29NO3S
• 平均质量: 351.50346
• 单一同位素质量: 351.18681479
• SMILES: N1(C(=O)CCSCc2ccccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCSCc1ccccc1
• InChI: InChI=1S/C19H29NO3S/c1-18(2)14-20(11-10-19(18,22)15-23-3)17(21)9-12-24-13-16-7-5-4-6-8-16/h4-8,22H,9-15H2,1-3H3/t19-/m1/s1
• InChIKey: SZRIHKBHJGGGNS-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylsulfanyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(benzylsulfanyl)-1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]propan-1-one
• 别名: (4S*)-1-[3-(benzylthio)propanoyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2624297
• LogD (pH = 7.4): 2.26243
• Log P: 2.2624302
• 摩尔折射率: 99.419 cm^3
• 极化性: 39.119713 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7